ChemSpider 2D Image | BV8396810 | C21H30O3

BV8396810

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID14033
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
(3β)-17-Oxoandrost-5-en-3-yl acetate [ACD/IUPAC Name]
(3β)-17-Oxoandrost-5-en-3-ylacetat
(3β)-17-Oxoandrost-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
212-714-1 [EINECS]
3-β-Acetoxy-5-androsten-17-one
3β-acetoxyandrost-5-en-17-one
853-23-6 [RN]
Acétate de (3β)-17-oxoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 3-(acetyloxy)-, (3β)-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45751H45MY [DBID]
390089_ALDRICH [DBID]
CCRIS 7926 [DBID]
Prestwick0_000937 [DBID]
Prestwick1_000937 [DBID]
SKF 2847 [DBID]
SPBio_003043 [DBID]
UNII:45751H45MY [DBID]
UNII-45751H45MY [DBID]
ZINC03881408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 188.1±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 745.66
ACD/KOC (pH 5.5): 3960.65
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 745.66
ACD/KOC (pH 7.4): 3960.65
Polar Surface Area: 43 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 295.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-007  (Modified Grain method)
    Subcooled liquid VP: 8.46E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.201
       log Kow used: 3.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  11.5 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.873 mg/L
    Wat Sol (Exper. database match) =  11.50
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.154E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -4.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4034
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5407
   Biowin6 (MITI Non-Linear Model):   0.1861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1670
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (Koawin est  ): 8.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3179 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+004
      Log Koc:  4.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.369 (BCF = 234)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2471  hours   (103 days)
    Half-Life from Model Lake : 2.711E+004  hours   (1130 days)

 Removal In Wastewater Treatment:
    Total removal:              29.62  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0375          1.35         1000       
   Water     13.4            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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